[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone

C28H28N4O — CID 71840994

IUPAC[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1ccccc1Cn1cc(-c2ccncc2)cc1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C28H28N4O/c1-22-7-5-6-8-24(22)20-32-21-25(23-11-13-29-14-12-23)19-27(32)28(33)31-17-15-30(16-18-31)26-9-3-2-4-10-26/h2-14,19,21H,15-18,20H2,1H3
InChIKeyMICUODFTJYIRRM-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.87
Rot. Bonds5

About [1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone

[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 71840994) has the molecular formula C28H28N4O and a molecular weight of 436.56 g/mol. Its IUPAC name is [1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID71840994
Molecular FormulaC28H28N4O
Molecular Weight436.56 g/mol
Exact Mass436.23
IUPAC Name[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1ccccc1Cn1cc(-c2ccncc2)cc1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C28H28N4O/c1-22-7-5-6-8-24(22)20-32-21-25(23-11-13-29-14-12-23)19-27(32)28(33)31-17-15-30(16-18-31)26-9-3-2-4-10-26/h2-14,19,21H,15-18,20H2,1H3
InChIKeyMICUODFTJYIRRM-UHFFFAOYSA-N
XLogP4.87
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone (CID 71840994) is [1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone is Cc1ccccc1Cn1cc(-c2ccncc2)cc1C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is MICUODFTJYIRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O/c1-22-7-5-6-8-24(22)20-32-21-25(23-11-13-29-14-12-23)19-27(32)28(33)31-17-15-30(16-18-31)26-9-3-2-4-10-26/h2-14,19,21H,15-18,20H2,1H3.
What are the key properties of [1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone?
[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 436.56 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 71840994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).